CID 5283755

(5z,7e)-(1s,3r,20r,22r)-9,10-seco-5,7,10(19)-cholestatriene-1,3,22,25-tetrol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C27H44O4/c1-17-20(15-21(28)16-25(17)30)9-8-19-7-6-13-27(5)22(10-11-23(19)27)18(2)24(29)12-14-26(3,4)31/h8-9,18,21-25,28-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21-,22-,23+,24-,25+,27-/m1/s1
InChIKey
MIKXPDZBDRLVDI-WREGPAIFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 211.7
[M+Na]+ 455.31319 211.1
[M-H]- 431.31669 210.9
[M+NH4]+ 450.35779 223.4
[M+K]+ 471.28713 204.7
[M+H-H2O]+ 415.32123 207.7
[M+HCOO]- 477.32217 213.4
[M+CH3COO]- 491.33782 224.4
[M+Na-2H]- 453.29864 202.7
[M]+ 432.32342 201.8
[M]- 432.32452 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.